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Information card for entry 2300625
Preview
| Coordinates | 2300625.cif |
|---|---|
| Structure factors | 2300625.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H36 Cl N O5 |
|---|---|
| Calculated formula | C32 H36 Cl N O5 |
| SMILES | [Cl-].OC(C(=O)OC1C[C@H]2[N+]3(CCCC3)[C@@H](C1)CC2)(c1ccccc1)c1ccccc1.OC(=O)c1ccccc1 |
| Title of publication | <i>CrystalCMP</i>: an easy-to-use tool for fast comparison of molecular packing |
| Authors of publication | Rohlíček, Jan; Skořepová, Eliška; Babor, Martin; Čejka, Jan |
| Journal of publication | Journal of Applied Crystallography |
| Year of publication | 2016 |
| Journal volume | 49 |
| Journal issue | 6 |
| Pages of publication | 2172 - 2183 |
| a | 15.64921 ± 0.00016 Å |
| b | 19.57407 ± 0.00017 Å |
| c | 9.67099 ± 0.00009 Å |
| α | 90° |
| β | 102.129 ± 0.001° |
| γ | 90° |
| Cell volume | 2896.28 ± 0.05 Å3 |
| Cell temperature | 190 K |
| Ambient diffraction temperature | 190 K |
| Ambient diffracton pressure | 101 kPa |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0512 |
| Residual factor for significantly intense reflections | 0.0474 |
| Weighted residual factors for all reflections | 0.1329 |
| Weighted residual factors for significantly intense reflections | 0.1268 |
| Weighted residual factors for all reflections included in the refinement | 0.1329 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9763 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301808 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/30 Each referenced PubChem compound corresponds to the full crystal structure. |
2300625.cif 2300625.hkl |
| 188929 | 2016-12-06 | cif/ hkl/ Adding structures of 2300624, 2300625, 2300626, 2300627, 2300628 via cif-deposit CGI script. |
2300625.cif 2300625.hkl |
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Users of the data should acknowledge the original authors of the
structural data.